LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
variable        sname index h2bulk

units 		electron
newton		on
boundary	p p p

atom_style	electron

read_data  	data.${sname}
read_data  	data.h2bulk
Reading data file ...
  orthogonal box = (0 0 0) to (61.255694 61.255694 61.255694)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  13718 atoms
  read_data CPU = 0.036 seconds

pair_style      eff/cut 30.627847
pair_coeff	* *

neigh_modify    one 10000 page 100000

comm_modify	vel yes

compute		effTemp all temp/eff

thermo          10
thermo_style    custom step pe temp press
thermo_modify	temp effTemp

# structure minimization
min_style	cg
minimize 	0 1.0e-4 10 10

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:
- EFF package: doi:10.1002/jcc.21637
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 10000, page size: 100000
  master list distance cutoff = 32.627847
  ghost atom cutoff = 32.627847
  binsize = 16.313924, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eff/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 86.33 | 92.54 | 98.55 Mbytes
   Step         PotEng          Temp          Press     
         0  -2871.4801      0              2.8596879e+10
        10  -2882.3401      0              2.1869586e+10
Loop time of 11.6123 on 4 procs for 10 steps with 13718 atoms

100.0% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = max force evaluations
  Energy initial, next-to-last, final = 
     -2871.48013813359  -2881.24844591398  -2882.34005034714
  Force two-norm initial, final = 5.4264823 1.3218657
  Force max component initial, final = 0.21424475 0.025681865
  Final line search alpha, max atom move = 0.4402147 0.011305535
  Iterations, force evaluations = 10 10

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2083     | 10.221     | 11.528     |  31.2 | 88.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07895    | 1.3856     | 2.3982     |  84.8 | 11.93
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.005564   |            |       |  0.05

Nlocal:         3429.5 ave        3800 max        3078 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Nghost:        65600.5 ave       67122 max       64060 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs:    1.49352e+07 ave 1.64494e+07 max 1.33918e+07 min
Histogram: 1 1 0 0 0 0 0 0 1 1

Total # of neighbors = 59740807
Ave neighs/atom = 4354.9211
Neighbor list builds = 0
Dangerous builds = 0

timestep	0.001

velocity	all create 20000.0 4928459 rot yes mom yes dist gaussian

# nve
fix		1 all nve/eff
#fix             2 all imd 8888 trate 1 unwrap on nowait on

compute		peatom all pe/atom
compute		keatom all ke/atom/eff

dump		2 all xyz 1000 ${sname}.nve.xyz
dump		2 all xyz 1000 h2bulk.nve.xyz
compute         1 all property/atom spin eradius
dump		3 all custom 1000 ${sname}.nve.lammpstrj id type x y z c_1[1] c_1[2] c_peatom c_keatom
dump		3 all custom 1000 h2bulk.nve.lammpstrj id type x y z c_1[1] c_1[2] c_peatom c_keatom

run		10
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 82.52 | 87.21 | 91.69 Mbytes
   Step         PotEng          Temp          Press     
        10  -2882.3401      40002.916      1.3307606e+11
        20  -2882.2908      40001.405      1.3306905e+11
Loop time of 9.25154 on 4 procs for 10 steps with 13718 atoms

Performance: 93.390 fs/day, 0.257 hours/fs, 1.081 timesteps/s, 14.828 katom-step/s
100.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2948     | 8.675      | 8.9946     |  10.1 | 93.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2531     | 0.57292    | 0.9531     |  39.5 |  6.19
Output  | 3.7757e-05 | 5.7819e-05 | 7.5679e-05 |   0.0 |  0.00
Modify  | 0.0005098  | 0.0005357  | 0.00055895 |   0.0 |  0.01
Other   |            | 0.002988   |            |       |  0.03

Nlocal:         3429.5 ave        3610 max        3249 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:        65600.5 ave       66951 max       64250 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    1.49409e+07 ave 1.56765e+07 max 1.41457e+07 min
Histogram: 1 0 0 1 0 0 1 0 0 1

Total # of neighbors = 59763523
Ave neighs/atom = 4356.577
Neighbor list builds = 0
Dangerous builds = 0

unfix		1
#unfix		2
undump		2
undump		3
Total wall time: 0:00:23
